N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 354124
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1[nH]c2c(c1CNC(=O)C(N1CCCC1)c1cnccc1)CCCCC2
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C20H27N5O/c26-20(19(25-11-4-5-12-25)15-7-6-10-21-13-15)22-14-18-16-8-2-1-3-9-17(16)23-24-18/h6-7,10,13,19H,1-5,8-9,11-12,14H2,(H,22,26)(H,23,24)
• InChIKey: ZHTBVUQQFRTMMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-2-pyridin-3-yl-2-pyrrolidin-1-ylacetamide

理论计算性质

JChem

• Acid pKa: 13.327581
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.44700015
• LogD (pH = 7.4): 1.8276976
• Log P: 1.9804862
• 摩尔折射率: 102.4261 cm^3
• 极化性: 39.042305 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.0
• LOG S: -2.19
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5