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

• ChemBase编号: 772157
• 分子式: C18H29N7O
• 平均质量: 359.46916
• 单一同位素质量: 359.24335858
• SMILES: c1(C(=O)N2CCC(n3nnc(c3)C(N)(C)C)CC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCC(CC1)n1nnc(c1)C(N)(C)C)C
• InChI: InChI=1S/C18H29N7O/c1-5-8-24-11-15(13(2)21-24)17(26)23-9-6-14(7-10-23)25-12-16(20-22-25)18(3,4)19/h11-12,14H,5-10,19H2,1-4H3
• InChIKey: XYWKVYAAWLQFTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-amine
• IUPAC传统名: 2-{1-[1-(3-methyl-1-propylpyrazole-4-carbonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}propan-2-amine
• 别名: 2-(1-{1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)-2-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0434496
• LogD (pH = 7.4): -0.5635635
• Log P: 0.775436
• 摩尔折射率: 123.6371 cm^3
• 极化性: 38.25267 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: -0.44
• LOG S: -2.76
• 极化表面积: 94.86 Å^2
• 可自由旋转的化学键: 5