N-{3H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 548015
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)N(CC1N=NC2=C1CCC2)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CC1CCCNC1)CC1N=NC2=C1CCC2
• InChI: InChI=1S/C17H25N7O/c1-23(10-15-13-5-2-6-14(13)19-20-15)17(25)16-11-24(22-21-16)9-12-4-3-7-18-8-12/h11-12,15,18H,2-10H2,1H3
• InChIKey: OSEBWNJJJMTMKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.923236
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7937503
• LogD (pH = 7.4): -2.3229446
• Log P: 0.43728644
• 摩尔折射率: 106.8904 cm^3
• 极化性: 35.637 Å^3
• 极化表面积: 87.77 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: 6
• 质子供体: 1
• Log P: 0.001
• LOG S: -3.45
• 极化表面积: 87.77 Å^2
• 可自由旋转的化学键: 5