N-[(5-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclobutanecarboxamide

• ChemBase编号: 462601
• 分子式: C20H30N6O2
• 平均质量: 386.4912
• 单一同位素质量: 386.24302423
• SMILES: c1(c(nn(c1)CCO)C)CN1Cc2n(nc(c2)CNC(=O)C2CCC2)CCC1
• Canonical SMILES: OCCn1nc(c(c1)CN1CCCn2c(C1)cc(n2)CNC(=O)C1CCC1)C
• InChI: InChI=1S/C20H30N6O2/c1-15-17(13-25(22-15)8-9-27)12-24-6-3-7-26-19(14-24)10-18(23-26)11-21-20(28)16-4-2-5-16/h10,13,16,27H,2-9,11-12,14H2,1H3,(H,21,28)
• InChIKey: SUYVSEQILRPWKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclobutanecarboxamide
• IUPAC传统名: N-[(5-{[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclobutanecarboxamide
• 别名: N-[(5-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.849961
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.869154
• LogD (pH = 7.4): -0.29013538
• Log P: -0.005008291
• 摩尔折射率: 130.073 cm^3
• 极化性: 40.989506 Å^3
• 极化表面积: 88.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.22
• LOG S: -2.29
• 极化表面积: 88.21 Å^2
• 可自由旋转的化学键: 7