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

• ChemBase编号: 818638
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)C(C)C)CC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCC(CC1)c1nccn1C(C)C)C
• InChI: InChI=1S/C19H29N5O/c1-5-9-23-13-17(15(4)21-23)19(25)22-10-6-16(7-11-22)18-20-8-12-24(18)14(2)3/h8,12-14,16H,5-7,9-11H2,1-4H3
• InChIKey: SMEKDBLUBBQKBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.312089
• LogD (pH = 7.4): 1.9520878
• Log P: 1.9811548
• 摩尔折射率: 110.9531 cm^3
• 极化性: 37.514652 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: 1.35
• LOG S: -2.86
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5