N-[(1R,3R)-3-aminocyclopentyl]-1-[2-(dimethylamino)ethyl]-3-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 424650
• 分子式: C14H25N5O
• 平均质量: 279.3812
• 单一同位素质量: 279.20591045
• SMILES: c1(n(nc(c1)C)CCN(C)C)C(=O)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: CN(CCn1nc(cc1C(=O)N[C@@H]1CC[C@H](C1)N)C)C
• InChI: InChI=1S/C14H25N5O/c1-10-8-13(19(17-10)7-6-18(2)3)14(20)16-12-5-4-11(15)9-12/h8,11-12H,4-7,9,15H2,1-3H3,(H,16,20)/t11-,12-/m1/s1
• InChIKey: ZPNAMMZVDYMOGJ-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3R)-3-aminocyclopentyl]-1-[2-(dimethylamino)ethyl]-3-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1R,3R)-3-aminocyclopentyl]-2-[2-(dimethylamino)ethyl]-5-methylpyrazole-3-carboxamide
• 别名: N-[(1R*,3R*)-3-aminocyclopentyl]-1-[2-(dimethylamino)ethyl]-3-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.53662
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -6.398013
• LogD (pH = 7.4): -4.0767717
• Log P: -0.6662544
• 摩尔折射率: 91.1212 cm^3
• 极化性: 30.559944 Å^3
• 极化表面积: 76.18 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: 4
• 质子供体: 2
• Log P: -0.97
• LOG S: -1.72
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5