5-({2-[(2-methylpyrrolidin-1-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}methyl)-1H-indole

• ChemBase编号: 399755
• 分子式: C22H29N5
• 平均质量: 363.49916
• 单一同位素质量: 363.24229595
• SMILES: c12n(nc(c1)CN1C(CCC1)C)CCCN(C2)Cc1cc2c([nH]cc2)cc1
• Canonical SMILES: CC1CCCN1Cc1nn2c(c1)CN(CCC2)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C22H29N5/c1-17-4-2-10-26(17)15-20-13-21-16-25(9-3-11-27(21)24-20)14-18-5-6-22-19(12-18)7-8-23-22/h5-8,12-13,17,23H,2-4,9-11,14-16H2,1H3
• InChIKey: UDNVRNVASRNTDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({2-[(2-methylpyrrolidin-1-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}methyl)-1H-indole
• IUPAC传统名: 5-({2-[(2-methylpyrrolidin-1-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}methyl)-1H-indole
• 别名: 5-(1H-indol-5-ylmethyl)-2-[(2-methyl-1-pyrrolidinyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 16.40847
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3815649
• LogD (pH = 7.4): 1.9492414
• Log P: 2.8194149
• 摩尔折射率: 121.9574 cm^3
• 极化性: 43.754585 Å^3
• 极化表面积: 40.09 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 1.93
• LOG S: -2.49
• 极化表面积: 40.09 Å^2