3-(5-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid

• ChemBase编号: 681138
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)Cc1nc([nH]c1)CC1CCCC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C20H29N5O2/c26-20(27)7-6-16-11-18-14-24(8-3-9-25(18)23-16)13-17-12-21-19(22-17)10-15-4-1-2-5-15/h11-12,15H,1-10,13-14H2,(H,21,22)(H,26,27)
• InChIKey: IKMWGBQGHPUFJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
• IUPAC传统名: 3-(5-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
• 别名: 3-(5-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.7960577
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7036137
• LogD (pH = 7.4): -0.7967744
• Log P: -0.53272057
• 摩尔折射率: 114.425 cm^3
• 极化性: 39.75487 Å^3
• 极化表面积: 87.04 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: 0.6
• LOG S: -4.49
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 7