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

• ChemBase编号: 384387
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c12n(nc(c1)CNC(=O)c1c([nH]cc1)C)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(c1cc[nH]c1C)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C20H29N5O/c1-15-19(8-9-21-15)20(26)22-13-16-12-18-14-24(10-5-11-25(18)23-16)17-6-3-2-4-7-17/h8-9,12,17,21H,2-7,10-11,13-14H2,1H3,(H,22,26)
• InChIKey: BVCRJYSQAPQRLG-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)-2-methyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methyl-1H-pyrrole-3-carboxamide
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-methyl-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.018433
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.47691423
• LogD (pH = 7.4): 1.296321
• Log P: 2.109916
• 摩尔折射率: 115.2662 cm^3
• 极化性: 39.278927 Å^3
• 极化表面积: 65.95 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: 3
• 质子供体: 2
• Log P: 1.91
• LOG S: -3.42
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 4