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

• ChemBase编号: 736397
• 分子式: C20H32N6O
• 平均质量: 372.50768
• 单一同位素质量: 372.26375967
• SMILES: c1(c(nn(c1C)CC)C)C(=O)NCc1nn2c(c1)CN(CC(C)C)CCC2
• Canonical SMILES: CCn1nc(c(c1C)C(=O)NCc1cc2n(n1)CCCN(C2)CC(C)C)C
• InChI: InChI=1S/C20H32N6O/c1-6-25-16(5)19(15(4)22-25)20(27)21-11-17-10-18-13-24(12-14(2)3)8-7-9-26(18)23-17/h10,14H,6-9,11-13H2,1-5H3,(H,21,27)
• InChIKey: UFMQIKXAWMBQOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.6497345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4741759
• LogD (pH = 7.4): 0.27967778
• Log P: 1.3911026
• 摩尔折射率: 131.4809 cm^3
• 极化性: 40.794056 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.7
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6