2-(1-{1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)propan-2-amine

• ChemBase编号: 743950
• 分子式: C19H31N7O
• 平均质量: 373.49574
• 单一同位素质量: 373.25900865
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CCC(n2nnc(c2)C(N)(C)C)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCC(CC1)n1nnc(c1)C(N)(C)C)C(C)C
• InChI: InChI=1S/C19H31N7O/c1-6-25-16(11-15(22-25)13(2)3)18(27)24-9-7-14(8-10-24)26-12-17(21-23-26)19(4,5)20/h11-14H,6-10,20H2,1-5H3
• InChIKey: MDLWHCKAAHCVIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.402384
• LogD (pH = 7.4): 0.07743817
• Log P: 1.4164368
• 摩尔折射率: 128.192 cm^3
• 极化性: 40.090275 Å^3
• 极化表面积: 94.86 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: -0.04
• LOG S: -3.2
• 极化表面积: 94.86 Å^2
• 可自由旋转的化学键: 5