2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-({1-[ethyl(methyl)amino]cyclopentyl}methyl)acetamide

• ChemBase编号: 609971
• 分子式: C16H29N5O
• 平均质量: 307.43436
• 单一同位素质量: 307.23721057
• SMILES: c1(c([nH]nc1C)C)C(C(=O)NCC1(N(CC)C)CCCC1)N
• Canonical SMILES: CCN(C1(CCCC1)CNC(=O)C(c1c(C)n[nH]c1C)N)C
• InChI: InChI=1S/C16H29N5O/c1-5-21(4)16(8-6-7-9-16)10-18-15(22)14(17)13-11(2)19-20-12(13)3/h14H,5-10,17H2,1-4H3,(H,18,22)(H,19,20)
• InChIKey: VTASUNOFDIONMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-({1-[ethyl(methyl)amino]cyclopentyl}methyl)acetamide
• IUPAC传统名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-({1-[ethyl(methyl)amino]cyclopentyl}methyl)acetamide
• 别名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-({1-[ethyl(methyl)amino]cyclopentyl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.820277
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.7856855
• LogD (pH = 7.4): -2.0602152
• Log P: 0.49472585
• 摩尔折射率: 89.5793 cm^3
• 极化性: 34.444992 Å^3
• 极化表面积: 87.04 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: 4
• 质子供体: 3
• Log P: 0.81
• LOG S: -2.13
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 6