N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

• ChemBase编号: 350218
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(noc2c1CCCC2)C(=O)NCc1nn2c(c1)CN(CC(C)C)CCC2
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)c1noc2c1CCCC2)C
• InChI: InChI=1S/C20H29N5O2/c1-14(2)12-24-8-5-9-25-16(13-24)10-15(22-25)11-21-20(26)19-17-6-3-4-7-18(17)27-23-19/h10,14H,3-9,11-13H2,1-2H3,(H,21,26)
• InChIKey: KGUAXERPDDZEEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• IUPAC传统名: N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• 别名: N-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.326727
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6225693
• LogD (pH = 7.4): 1.1308261
• Log P: 2.2422466
• 摩尔折射率: 116.6714 cm^3
• 极化性: 39.345222 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.46
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5