N-methyl-N-(1,2-oxazol-3-ylmethyl)-3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 477770
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(Cc1nocc1)C)C(=O)N1CCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(Cc1nocc1)C)C(=O)N1CCCCC1
• InChI: InChI=1S/C21H29N5O2/c1-3-10-26-19-8-7-17(24(2)15-16-9-13-28-23-16)14-18(19)20(22-26)21(27)25-11-5-4-6-12-25/h3,9,13,17H,1,4-8,10-12,14-15H2,2H3
• InChIKey: OHDMJVAUKWOHIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1,2-oxazol-3-ylmethyl)-3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-methyl-N-(1,2-oxazol-3-ylmethyl)-3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-(3-isoxazolylmethyl)-N-methyl-3-(1-piperidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5675277
• LogD (pH = 7.4): 2.1171954
• Log P: 2.3754308
• 摩尔折射率: 121.2083 cm^3
• 极化性: 41.016876 Å^3
• 极化表面积: 67.4 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: 6
• 质子供体: 0
• Log P: 1.09
• LOG S: -3.46
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 6