2,3-dimethyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1H-indole-7-carboxamide

• ChemBase编号: 409598
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c12[nH]c(c(c2cccc1C(=O)NCc1nn2c(c1)CNCCC2)C)C
• Canonical SMILES: O=C(c1cccc2c1[nH]c(c2C)C)NCc1cc2n(n1)CCCNC2
• InChI: InChI=1S/C19H23N5O/c1-12-13(2)22-18-16(12)5-3-6-17(18)19(25)21-10-14-9-15-11-20-7-4-8-24(15)23-14/h3,5-6,9,20,22H,4,7-8,10-11H2,1-2H3,(H,21,25)
• InChIKey: LNLYFLKMUNQYNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.75126
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.4256643
• LogD (pH = 7.4): 0.20283507
• Log P: 1.4598967
• 摩尔折射率: 110.3262 cm^3
• 极化性: 38.219025 Å^3
• 极化表面积: 74.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.27
• LOG S: -2.75
• 极化表面积: 74.74 Å^2
• 可自由旋转的化学键: 3