N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butanamide

• ChemBase编号: 679969
• 分子式: C19H30N8O
• 平均质量: 386.4945
• 单一同位素质量: 386.25425762
• SMILES: c1(n(nnn1)CCCC(=O)NCc1n[nH]c2c1CCC2)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C19H30N8O/c1-14-7-10-26(11-8-14)13-18-23-24-25-27(18)9-3-6-19(28)20-12-17-15-4-2-5-16(15)21-22-17/h14H,2-13H2,1H3,(H,20,28)(H,21,22)
• InChIKey: HLWYENNERGYSSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butanamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}butanamide
• 别名: 4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-tetrazol-1-yl}-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)butanamide

理论计算性质

JChem

• Acid pKa: 14.844432
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.62905365
• LogD (pH = 7.4): 0.6819256
• Log P: 0.80695903
• 摩尔折射率: 121.0433 cm^3
• 极化性: 40.568043 Å^3
• 极化表面积: 104.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.15
• LOG S: -3.0
• 极化表面积: 104.62 Å^2
• 可自由旋转的化学键: 8