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

• ChemBase编号: 673844
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: c12n(nnn1)CCCCC2C(=O)NCC1(Cn2nc(cc2C)C)CC1
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)NCC1(CC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C17H25N7O/c1-12-9-13(2)24(20-12)11-17(6-7-17)10-18-16(25)14-5-3-4-8-23-15(14)19-21-22-23/h9,14H,3-8,10-11H2,1-2H3,(H,18,25)
• InChIKey: USMYORRACFXCFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}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-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

理论计算性质

JChem

• Acid pKa: 15.174945
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8687272
• LogD (pH = 7.4): 0.87171227
• Log P: 0.8717505
• 摩尔折射率: 117.6393 cm^3
• 极化性: 35.294617 Å^3
• 极化表面积: 90.52 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: 5
• 质子供体: 1
• Log P: -0.02
• LOG S: -3.0
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5