N-{[1-(3,5-dimethylphenyl)cyclopentyl]methyl}-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide

• ChemBase编号: 562468
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c12n(nnn1)CCCCC2C(=O)NCC1(c2cc(cc(c2)C)C)CCCC1
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)NCC1(CCCC1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C21H29N5O/c1-15-11-16(2)13-17(12-15)21(8-4-5-9-21)14-22-20(27)18-7-3-6-10-26-19(18)23-24-25-26/h11-13,18H,3-10,14H2,1-2H3,(H,22,27)
• InChIKey: LQXWPNKNZRTPDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3,5-dimethylphenyl)cyclopentyl]methyl}-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• IUPAC传统名: N-{[1-(3,5-dimethylphenyl)cyclopentyl]methyl}-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• 别名: N-{[1-(3,5-dimethylphenyl)cyclopentyl]methyl}-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

理论计算性质

JChem

• Acid pKa: 15.535475
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9516912
• LogD (pH = 7.4): 3.9516912
• Log P: 3.9516912
• 摩尔折射率: 118.8027 cm^3
• 极化性: 40.282867 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.39
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4