2-({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amino)-N-cyclopentylpropanamide

• ChemBase编号: 664712
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(C(=O)NC1CCCC1)C)C
• Canonical SMILES: CC(N(Cc1n[nH]c2c1CCCCC2)C)C(=O)NC1CCCC1
• InChI: InChI=1S/C18H30N4O/c1-13(18(23)19-14-8-6-7-9-14)22(2)12-17-15-10-4-3-5-11-16(15)20-21-17/h13-14H,3-12H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: MPZRSJXMLQDYII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amino)-N-cyclopentylpropanamide
• IUPAC传统名: 2-({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amino)-N-cyclopentylpropanamide
• 别名: N-cyclopentyl-2-[(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)(methyl)amino]propanamide

理论计算性质

JChem

• Acid pKa: 15.1670685
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1079705
• LogD (pH = 7.4): 2.759641
• Log P: 2.779398
• 摩尔折射率: 93.5912 cm^3
• 极化性: 35.87563 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 2.73
• LOG S: -3.85
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5