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

• ChemBase编号: 793822
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: c12n(nc(c1)CNC(=O)C1CN(C(=O)C1)C)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C20H31N5O2/c1-23-13-15(10-19(23)26)20(27)21-12-16-11-18-14-24(8-5-9-25(18)22-16)17-6-3-2-4-7-17/h11,15,17H,2-10,12-14H2,1H3,(H,21,27)
• InChIKey: CEQWFHMJJZAAAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.114238
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3644722
• LogD (pH = 7.4): -0.5912368
• Log P: 0.22236048
• 摩尔折射率: 115.284 cm^3
• 极化性: 40.12884 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.06
• LOG S: -3.18
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4