1-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 441916
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: n1(c(nnc1C1CCN(C(=O)CCn2nccc2)CC1)CN1CCCC1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)CN1CCCC1)CCn1cccn1
• InChI: InChI=1S/C19H29N7O/c1-23-17(15-24-9-2-3-10-24)21-22-19(23)16-5-12-25(13-6-16)18(27)7-14-26-11-4-8-20-26/h4,8,11,16H,2-3,5-7,9-10,12-15H2,1H3
• InChIKey: JCBNWCNJWQCNKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-3-(pyrazol-1-yl)propan-1-one
• 别名: 4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[3-(1H-pyrazol-1-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.816105
• LogD (pH = 7.4): -0.43747717
• Log P: -0.2856066
• 摩尔折射率: 117.0763 cm^3
• 极化性: 39.658028 Å^3
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.59
• LOG S: -2.41
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 6