N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-5-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 717571
• 分子式: C14H17N9O
• 平均质量: 327.34448
• 单一同位素质量: 327.15560621
• SMILES: c1(n(ncc1C)C(C1CC1)C)NC(=O)c1c(n2nnnc2)[nH]nc1
• Canonical SMILES: O=C(c1cn[nH]c1n1cnnn1)Nc1c(C)cnn1C(C1CC1)C
• InChI: InChI=1S/C14H17N9O/c1-8-5-17-23(9(2)10-3-4-10)12(8)18-14(24)11-6-15-19-13(11)22-7-16-20-21-22/h5-7,9-10H,3-4H2,1-2H3,(H,15,19)(H,18,24)
• InChIKey: UVXCJQSPCPMEBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-5-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(1-cyclopropylethyl)-4-methylpyrazol-3-yl]-3-(1,2,3,4-tetrazol-1-yl)-2H-pyrazole-4-carboxamide
• 别名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-5-(1H-tetrazol-1-yl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.860915
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7236139
• LogD (pH = 7.4): 0.7222883
• Log P: 0.7237547
• 摩尔折射率: 101.0258 cm^3
• 极化性: 31.50544 Å^3
• 极化表面积: 119.2 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: 2
• Log P: 0.25
• LOG S: -3.11
• 极化表面积: 119.2 Å^2
• 可自由旋转的化学键: 5