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

• ChemBase编号: 765447
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(C(=O)N2CC(c3n(CC4CC4)ccn3)CCC2)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C19H27N5O/c1-2-4-17-16(11-21-22-17)19(25)24-9-3-5-15(13-24)18-20-8-10-23(18)12-14-6-7-14/h8,10-11,14-15H,2-7,9,12-13H2,1H3,(H,21,22)
• InChIKey: CSUJDVPVGAGXBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.469534
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6195676
• LogD (pH = 7.4): 2.2575326
• Log P: 2.2863545
• 摩尔折射率: 98.313 cm^3
• 极化性: 36.870056 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.03
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6