4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]piperidine

• ChemBase编号: 786788
• 分子式: C17H21F2N5O
• 平均质量: 349.3783464
• 单一同位素质量: 349.17141676
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1CCC(c2n(CC3CC3)ccn2)CC1
• Canonical SMILES: O=C(c1ccn(n1)C(F)F)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C17H21F2N5O/c18-17(19)24-9-5-14(21-24)16(25)22-7-3-13(4-8-22)15-20-6-10-23(15)11-12-1-2-12/h5-6,9-10,12-13,17H,1-4,7-8,11H2
• InChIKey: ZNLJMCVVMKQGHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]piperidine
• IUPAC传统名: 4-[1-(cyclopropylmethyl)imidazol-2-yl]-1-[1-(difluoromethyl)pyrazole-3-carbonyl]piperidine
• 别名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6099048
• LogD (pH = 7.4): 2.2597396
• Log P: 2.290257
• 摩尔折射率: 99.5005 cm^3
• 极化性: 32.818333 Å^3
• 极化表面积: 55.95 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: 3
• 质子供体: 0
• Log P: -0.27
• LOG S: -2.83
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5