3-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}-1H-pyrazol-5-amine

• ChemBase编号: 623215
• 分子式: C17H23N9O
• 平均质量: 369.42422
• 单一同位素质量: 369.2025564
• SMILES: n1(c(nnc1C1CCN(C(=O)c2cc([nH]n2)N)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1n[nH]c(c1)N)Cn1cncc1
• InChI: InChI=1S/C17H23N9O/c1-2-26-15(10-24-8-5-19-11-24)22-23-16(26)12-3-6-25(7-4-12)17(27)13-9-14(18)21-20-13/h5,8-9,11-12H,2-4,6-7,10H2,1H3,(H3,18,20,21)
• InChIKey: WDRZOEBWTUQZDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}-1H-pyrazol-5-amine
• IUPAC传统名: 5-{4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}-2H-pyrazol-3-amine
• 别名: 3-({4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)-1H-pyrazol-5-amine

理论计算性质

JChem

• Acid pKa: 10.6677685
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.506723
• LogD (pH = 7.4): -1.0421262
• Log P: -0.9811875
• 摩尔折射率: 103.0432 cm^3
• 极化性: 36.973244 Å^3
• 极化表面积: 123.54 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: 2
• Log P: -1.81
• LOG S: -1.66
• 极化表面积: 123.54 Å^2
• 可自由旋转的化学键: 5