N-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carboxamide

• ChemBase编号: 699002
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c1(NC(=O)N2CCN(C3Cc4c(CC3)cccc4)CC2)n(ncc1)CC1CC1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCc2c(C1)cccc2)Nc1ccnn1CC1CC1
• InChI: InChI=1S/C22H29N5O/c28-22(24-21-9-10-23-27(21)16-17-5-6-17)26-13-11-25(12-14-26)20-8-7-18-3-1-2-4-19(18)15-20/h1-4,9-10,17,20H,5-8,11-16H2,(H,24,28)
• InChIKey: OOCNZSIDSARROQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carboxamide
• IUPAC传统名: N-[2-(cyclopropylmethyl)pyrazol-3-yl]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carboxamide
• 别名: N-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.229709
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7726106
• LogD (pH = 7.4): 2.4979498
• Log P: 3.0269692
• 摩尔折射率: 122.4883 cm^3
• 极化性: 42.10906 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.43
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4