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

• ChemBase编号: 493975
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(n(c(nn1)C1CCN(C(=O)CCC2CC2)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1)CCC1CC1
• InChI: InChI=1S/C20H28N6O/c27-19(7-4-15-2-3-15)24-12-8-16(9-13-24)20-23-22-18(26(20)17-5-6-17)14-25-11-1-10-21-25/h1,10-11,15-17H,2-9,12-14H2
• InChIKey: WADKRUJEUPQLQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0583432
• LogD (pH = 7.4): 1.0586122
• Log P: 1.0586157
• 摩尔折射率: 115.1934 cm^3
• 极化性: 39.16688 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.14
• LOG S: -2.86
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 7